2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-4-(trifluoromethyl)pyrimidine

C11H12F3N5O2S — CID 167749596

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-4-(trifluoromethyl)pyrimidine
SMILESCc1nnc(CS(=O)(=O)Cc2nccc(C(F)(F)F)n2)n1C
InChIInChI=1S/C11H12F3N5O2S/c1-7-17-18-10(19(7)2)6-22(20,21)5-9-15-4-3-8(16-9)11(12,13)14/h3-4H,5-6H2,1-2H3
InChIKeyWAPUADMYWPCPDP-UHFFFAOYSA-N
MW335.31 g/mol
LogP1.05
Rot. Bonds4

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-4-(trifluoromethyl)pyrimidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-4-(trifluoromethyl)pyrimidine (PubChem CID 167749596) has the molecular formula C11H12F3N5O2S and a molecular weight of 335.31 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-4-(trifluoromethyl)pyrimidine
PubChem CID167749596
Molecular FormulaC11H12F3N5O2S
Molecular Weight335.31 g/mol
Exact Mass335.07
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-4-(trifluoromethyl)pyrimidine
SMILESCc1nnc(CS(=O)(=O)Cc2nccc(C(F)(F)F)n2)n1C
InChIInChI=1S/C11H12F3N5O2S/c1-7-17-18-10(19(7)2)6-22(20,21)5-9-15-4-3-8(16-9)11(12,13)14/h3-4H,5-6H2,1-2H3
InChIKeyWAPUADMYWPCPDP-UHFFFAOYSA-N
XLogP1.05
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-Methylsulfonyl-4-pyrazol-1-yl-6-(trifluoromethyl)pyrimidine
CID 134202130
2-isopropyl-4-{1-[2-(methylsulfonyl)ethyl]-1H-imidazol-2-yl}pyrimidine
CID 56913490
2-Methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-sulfonyl chloride
CID 18071327
1-[4-(Trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-4-sulfonyl chloride
CID 51063957
4-Methyl-6-propylsulfonyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 70985899
5-Ethylsulfonyl-4-[4-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,2,4-triazol-3-yl]-2-pyrimidin-2-ylpyrimidine
CID 146517065
[4-Pyrazol-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]methanesulfinate
CID 174962784
3-[[4-Methyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 46570858
2-[(1-Propyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine
CID 47143055
2-[(1-Cyclopropyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine
CID 47154156
4-[4-(Trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide
CID 51108743
2-[(4-Methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)pyrimidine
CID 53554262

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-4-(trifluoromethyl)pyrimidine (CID 167749596) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-4-(trifluoromethyl)pyrimidine is Cc1nnc(CS(=O)(=O)Cc2nccc(C(F)(F)F)n2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is WAPUADMYWPCPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O2S/c1-7-17-18-10(19(7)2)6-22(20,21)5-9-15-4-3-8(16-9)11(12,13)14/h3-4H,5-6H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-4-(trifluoromethyl)pyrimidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 335.31 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonylmethyl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 167749596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).